Mrv0541 02111412322D          

 19 19  0  0  1  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  4  2  2  0  0  0  0
  1  5  1  0  0  0  0
  5  3  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  6  1  0  0  0  0
  6  4  1  0  0  0  0
  6  9  2  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 16 13  2  0  0  0  0
 13 15  1  0  0  0  0
 15 14  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <ID>
CHEBI:22144

> <NAME>
abscisic aldehyde

> <STAR>
3

> <SYNONYM>
abscisic aldehyde

> <IUPAC_NAME>
(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal

> <FORMULA>
C15H20O3

> <MASS>
248.31750

> <MONOISOTOPIC_MASS>
248.14124

> <CHARGE>
0

> <SMILES>
C\C(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C\C=O

> <INCHI>
InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-

> <INCHIKEY>
RIKWDZWVHUIUAM-WXLRGLDMSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2053284

$$$$